S437-0729 Screening compound: N-butyl-6-(4-chlorophenyl)-N-ethyl-4-oxo-4H,5H-[1,2,3]triazolo[1,5-a]pyrazine-3-carboxamide

S437-0729 Screening compound: N-butyl-6-(4-chlorophenyl)-N-ethyl-4-oxo-4H,5H-[1,2,3]triazolo[1,5-a]pyrazine-3-carboxamide
S437-0729 Screening compound: N-butyl-6-(4-chlorophenyl)-N-ethyl-4-oxo-4H,5H-[1,2,3]triazolo[1,5-a]pyrazine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S437-0729
N-butyl-6-(4-chlorophenyl)-N-ethyl-4-oxo-4H,5H-[1,2,3]triazolo[1,5-a]pyrazine-3-carboxamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

S437-0729

Molecular Formula

C18H20ClN5O2 (C18 H20 ClN5 O2)

Compound Name

N-butyl-6-(4-chlorophenyl)-N-ethyl-4-oxo-4H,5H-[1,2,3]triazolo[1,5-a]pyrazine-3-carboxamide

IUPAC name

N-butyl-6-(4-chlorophenyl)-N-ethyl-4-oxo-4H5H-[123]triazolo[15-a]pyrazine-3-carboxamide

SMILES

CCCCN(CC)C(c1c(C(NC(c(cc2)ccc2Cl)=C2)=O)n2nn1)=O

InChI

InChI=1S/C18H20ClN5O2/c1-3-5-10-23(4-2)18(26)15-16-17(25)20-14(11-24(16)22-21-15)12-6-8-13(19)9-7-12/h6-9,11H,3-5,10H2,1-2H3,(H,20,25)

InChI Key

XXJOJCGFVJSZGJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29008863

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

373.84

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.803

Distribution Coefficient, logD

1.031

Water Solubility, LogSw

-3.64

Polar Surface Area

66.973

Acid Dissociation Constant (pKa)

5.64

Base Dissociation Constant (pKb)

-2.09

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

S437-0729 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S437-0729 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S437-0729?
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What is the minimum amount of S437-0729 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S437-0729
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S437-0729
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of S437-0729 available by request